[2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone

C21H21Cl3N4O2 — CID 142067460

About [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone

[2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone (PubChem CID 142067460) has the molecular formula C21H21Cl3N4O2 and a molecular weight of 467.78 g/mol. Its IUPAC name is [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone
• PubChem CID: 142067460
• Molecular Formula: C21H21Cl3N4O2
• Molecular Weight: 467.78 g/mol
• Exact Mass: 466.07
• IUPAC Name: [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone
• SMILES: CO/C=C/C1CCCN1C(=O)C1=C(C)Nc2cc(Cl)nn2C1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H21Cl3N4O2/c1-12-19(21(29)27-8-3-4-14(27)7-9-30-2)20(13-5-6-15(22)16(23)10-13)28-18(25-12)11-17(24)26-28/h5-7,9-11,14,20,25H,3-4,8H2,1-2H3/b9-7+
• InChIKey: YPEJHNQNHPHKRR-VQHVLOKHSA-N
• XLogP: 5.28
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.78
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone (CID 142067460) is [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone is CO/C=C/C1CCCN1C(=O)C1=C(C)Nc2cc(Cl)nn2C1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone?

The InChIKey is YPEJHNQNHPHKRR-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H21Cl3N4O2/c1-12-19(21(29)27-8-3-4-14(27)7-9-30-2)20(13-5-6-15(22)16(23)10-13)28-18(25-12)11-17(24)26-28/h5-7,9-11,14,20,25H,3-4,8H2,1-2H3/b9-7+.

What are the key properties of [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone?

[2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone has a molecular weight of 467.78 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 142067460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).